Molecule FYI-1001035

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A

Molecule Summary:

ID: FYI-1001035
SMILES: c1ccc2c(c1)CCc3ccccc3C2CCCN(I)I

Received at FYIcenter.com on: 2021-10-25

Molecule ID: FYI-1001035 Edit

Molecule Structure SMILES String: c1ccc2c(c1)CCc3ccccc3C2CCCN(I)I

Download SDF Download SVG Structure in 2D SDF:

FYI-1001035
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    5.3345    7.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3082    6.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6197    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9575    4.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9837    5.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6722    6.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3682    5.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0682    4.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5566    2.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5830    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2715    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9336    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9073    0.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2189    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5057    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4058    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 15  4  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001035-3D
FYIcenter.com

 40 42  0  0  0  0  0  0  0  0999 V2000
    3.7171    0.1418   -0.8229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4989   -1.1348   -0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909   -1.4276    0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670   -0.4618    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898    0.8393   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7258    1.1098   -0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107    1.9954   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170    1.9411    0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919    0.7936    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9215    1.0667   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7257    0.0359   -0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122   -1.2827   -0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1077   -1.5687   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877   -0.5410    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026   -0.9226    1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0694   -0.5736    2.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588   -1.2103    3.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0553   -0.7528    4.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951    0.7000    5.1691 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9616    1.4641    4.6030 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702    1.2474    7.0729 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.6498    0.3835   -1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589   -1.9001   -0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1475   -2.4405    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131    2.1020   -1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832    2.2074   -1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0475    2.8733    0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3413    2.8866    0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756    1.9474    1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2545    2.0941   -0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6659    0.2651   -1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9245   -2.0894   -1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079   -2.6103    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0290   -2.0230    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0847    0.5040    2.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0267   -0.9257    3.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360   -2.3008    3.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354   -1.0098    3.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0901   -1.0779    5.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8288   -1.3092    5.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 22  1  0  0  0  0
  2  3  2  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
$$$$

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2022-03-29, 1765👍, 0💬